<p>The brain regulates psychiatric behavior with the help of neuroactive compounds such as L-histidine, L-tryptophan and gamma aminobutyric acid (GABA) produced within the body. The proteins regulating the production of these neuroactive compounds were explored in probiotic <i>Lactobacillus</i> spp<i>.</i> with the help of STRING (11.5) as a bioinformatics tool. <i>Lactobacillus plantarum</i> WCFS1 has been selected as a model organism, while L-histidine, L-tryptophan and glutamate decarboxylase were provided as target input at <a href="https://string-db.org/">https://string-db.org/</a>. The dataset network of histidinol dehydrogenase, tryptophan synthase subunit beta and glutamate decarboxylase has been found to be present in <i>Lactobacillus plantarum</i>. Further analysis revealed significant co-occurrence within other probiotic <i>Lactobacillus</i> species along with their association with curated pathways/complexes for the production of neuroactive amino acids. The study underlines a descriptive functional analysis of several neural compounds through the computational study using the STRING tool along with detailed attention for the molecular mechanisms related to its interaction with the human host and its potential to modify and induce other health‐related benefits. The findings also emphasizethe possibility for the use and evaluation of the studied probiotic strains as psychoactive bacteria in the treatment or prevention of mental health–related disorders.</p> Graphical abstract <p></p>